GENERAL INFO

Title: 000291855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -930.900493871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2216 3.8648 -4.0982 7.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4271 -111.7460 -126.7993 -3.5773 1.0841 -0.9460

JOB |

Energies

Energy Value Units
SCF Done: -930.900519989 Eh
Zero-point correction 0.257511 Eh
Thermal correction to Energy 0.274703 Eh
Thermal correction to Enthalpy 0.275647 Eh
Thermal correction to Gibbs Free Energy 0.211946 Eh
Sum of electronic and zero-point Energies -930.643009 Eh
Sum of electronic and thermal Energies -930.625817 Eh
Sum of electronic and thermal Enthalpies -930.624873 Eh
Sum of electronic and thermal Free Energies -930.688574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2098 5.1721 -2.2591 7.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8546 -113.3170 -124.9359 -4.0609 0.0992 4.9292

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